Full configuration-interaction calculations with the simplest iterative complement method: Merit of the inverse Hamiltonian

Abstract

The simplest iterative complement (SIC) calculations starting from Hartree-Fock and giving full configuration interaction (CI) at convergence were performed using regular and inverse Hamiltonians. Each iteration step is variational and involves only one variable. The convergence was slow when we used the regular Hamiltonian, but became very fast when we used the inverse Hamiltonian. This difference is due to the Coulomb singularity problem inherent in the regular Hamiltonian; the inverse Hamiltonian does not have such a problem. For this reason, the merit of the inverse Hamiltonian over the regular one becomes even more dramatic when we use a better-quality basis set. This was seen by comparing the calculations due to the minimal and double-\ensuremath{\zeta} basis sets. Similar problematic situations exist in the Krylov sequence and in the Lanczos and Arnoldi methods.